[(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

C40H58NO9P — CID 10996201

IUPAC[(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCO[C@@H]1O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C40H58NO9P/c1-5-6-7-8-9-19-27-44-40-39(47-31-35-24-17-12-18-25-35)38(46-30-34-22-15-11-16-23-34)37(45-29-33-20-13-10-14-21-33)36(50-40)32-49-51(42,43)48-28-26-41(2,3)4/h10-18,20-25,36-40H,5-9,19,26-32H2,1-4H3/t36-,37+,38+,39-,40-/m1/s1
InChIKeyZRQYVQKOPMOQNM-IERCXCISSA-N
MW727.88 g/mol
LogP7.05
Rot. Bonds24

About [(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

[(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10996201) has the molecular formula C40H58NO9P and a molecular weight of 727.88 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10996201
Molecular FormulaC40H58NO9P
Molecular Weight727.88 g/mol
Exact Mass727.38
IUPAC Name[(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCO[C@@H]1O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C40H58NO9P/c1-5-6-7-8-9-19-27-44-40-39(47-31-35-24-17-12-18-25-35)38(46-30-34-22-15-11-16-23-34)37(45-29-33-20-13-10-14-21-33)36(50-40)32-49-51(42,43)48-28-26-41(2,3)4/h10-18,20-25,36-40H,5-9,19,26-32H2,1-4H3/t36-,37+,38+,39-,40-/m1/s1
InChIKeyZRQYVQKOPMOQNM-IERCXCISSA-N
XLogP7.05
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.88
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10534046
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate
CID 59819498
[(2R,3R,4S,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl [(2S,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl] hydrogen phosphate
CID 101040386
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine
CID 101093155
(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
CID 101266598
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 131723893

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (CID 10996201) is [(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCO[C@@H]1O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZRQYVQKOPMOQNM-IERCXCISSA-N. The full InChI is InChI=1S/C40H58NO9P/c1-5-6-7-8-9-19-27-44-40-39(47-31-35-24-17-12-18-25-35)38(46-30-34-22-15-11-16-23-34)37(45-29-33-20-13-10-14-21-33)36(50-40)32-49-51(42,43)48-28-26-41(2,3)4/h10-18,20-25,36-40H,5-9,19,26-32H2,1-4H3/t36-,37+,38+,39-,40-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
[(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 727.88 g/mol, XLogP of 7.05, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10996201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).